vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 12:05:26 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.848 0.385 0.445- 12 2.36 4 2.36 25 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36 5 0.854 0.541 0.435- 51 1.66 6 2.35 27 2.35 18 2.39 6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 2.36 7 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.36 8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39 9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36 10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38 11 0.348 0.658 0.521- 76 1.59 78 1.62 43 1.63 74 1.69 12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39 13 0.849 0.383 0.939- 7 2.34 35 2.36 1 2.36 15 2.36 14 0.098 0.307 0.693- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.385 0.812- 14 2.36 33 2.36 13 2.36 20 2.37 16 0.849 0.537 0.949- 55 1.68 17 2.35 7 2.36 37 2.36 17 0.098 0.540 0.823- 48 1.66 16 2.35 36 2.36 20 2.39 18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39 19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38 20 0.099 0.464 0.693- 15 2.37 18 2.37 38 2.38 17 2.39 21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.348 0.385 0.444- 32 2.36 4 2.36 25 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.598 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36 26 0.355 0.539 0.433- 43 1.66 27 2.35 6 2.36 38 2.39 27 0.605 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.35 28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36 29 0.344 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39 30 0.599 0.458 0.193- 25 2.34 27 2.35 7 2.36 28 2.36 31 0.594 0.228 0.314- 54 1.69 8 2.36 29 2.36 24 2.38 32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39 33 0.348 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36 34 0.598 0.307 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37 36 0.347 0.536 0.950- 47 1.68 37 2.35 28 2.35 17 2.36 37 0.597 0.539 0.824- 56 1.65 36 2.35 16 2.36 40 2.39 38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.39 39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.693- 35 2.37 38 2.37 18 2.38 37 2.39 41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.604 0.658 0.741- 77 1.60 75 1.61 56 1.63 74 1.69 43 0.363 0.593 0.518- 11 1.63 26 1.66 44 0.112 0.590 0.213- 59 1.01 6 1.69 45 0.333 0.178 0.542- 68 1.01 29 1.69 46 0.083 0.177 0.216- 61 1.00 10 1.69 47 0.361 0.589 0.046- 62 1.01 36 1.68 48 0.112 0.596 0.743- 63 0.98 17 1.66 49 0.333 0.176 0.041- 71 1.00 39 1.69 50 0.083 0.178 0.715- 65 1.01 21 1.69 51 0.842 0.596 0.517- 66 0.98 5 1.66 52 0.614 0.589 0.210- 67 1.01 27 1.68 53 0.833 0.178 0.542- 60 1.01 8 1.69 54 0.583 0.176 0.216- 69 1.00 31 1.69 55 0.862 0.589 0.044- 70 1.01 16 1.68 56 0.591 0.594 0.743- 42 1.63 37 1.65 57 0.833 0.176 0.041- 64 1.00 19 1.69 58 0.583 0.178 0.715- 72 1.01 41 1.69 59 0.012 0.593 0.153- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.182 0.173 0.156- 46 1.00 62 0.261 0.593 0.106- 47 1.01 63 0.017 0.622 0.739- 48 0.98 64 0.932 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.940 0.621 0.519- 51 0.98 67 0.512 0.593 0.151- 52 1.01 68 0.432 0.174 0.602- 45 1.01 69 0.682 0.173 0.156- 54 1.00 70 0.762 0.593 0.105- 55 1.01 71 0.432 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.458 0.726 0.640- 74 1.05 74 0.471 0.685 0.633- 73 1.05 42 1.69 11 1.69 75 0.808 0.672 0.721- 42 1.61 76 0.391 0.680 0.387- 11 1.59 77 0.562 0.681 0.875- 42 1.60 78 0.142 0.671 0.538- 11 1.62 79 0.421 0.793 0.668- 80 1.65 80 0.579 0.796 0.566- 79 1.65 LATTYP: Found a simple orthorhombic cell. ALAT = 7.6631000000 B/A-ratio = 1.4142135689 C/A-ratio = 3.3049549138 Lattice vectors: A1 = ( -7.6631000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 10.8372600000) A3 = ( 0.0000000000, 25.3262000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2103.2651 direct lattice vectors reciprocal lattice vectors 7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000 0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246 length of vectors 7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246 position of ions in fractional coordinates (direct lattice) 0.847813710 0.306655840 0.063416720 0.848074790 0.385019010 0.444732920 0.097646850 0.306688090 0.193227830 0.098001660 0.382911130 0.318076640 0.853681220 0.540679570 0.434767360 0.103298780 0.537093960 0.308533910 0.849150360 0.457901060 0.065140580 0.844156200 0.228836970 0.441992300 0.099054140 0.458108390 0.193083870 0.094221360 0.228199430 0.314246450 0.347607020 0.657585000 0.520878160 0.847645440 0.307314260 0.564203750 0.849062130 0.383026960 0.938981320 0.097729430 0.307380380 0.693137300 0.098903210 0.385277700 0.811960640 0.849350330 0.536621410 0.949190160 0.097786300 0.540398980 0.822917830 0.849707130 0.463849380 0.562899320 0.844124850 0.228089210 0.942792090 0.098681260 0.463907380 0.693016290 0.094118860 0.228863180 0.815006890 0.347573850 0.306612890 0.063441330 0.348405200 0.384770360 0.444388060 0.597675280 0.306547250 0.192997670 0.598474360 0.382764130 0.317705870 0.355376800 0.539039100 0.433269210 0.605362600 0.536874640 0.307147820 0.348686660 0.457819220 0.065562340 0.344339990 0.228740300 0.441951300 0.599471180 0.457901070 0.192543290 0.594272780 0.228049870 0.313983740 0.347790560 0.307183430 0.564248870 0.348432970 0.383000630 0.939185360 0.597763710 0.307379190 0.693267340 0.598759500 0.385174960 0.812577460 0.347483680 0.536496490 0.950026430 0.596953590 0.539093890 0.824327000 0.349206320 0.463209540 0.563739490 0.343968280 0.228049810 0.942859020 0.599607640 0.463572780 0.692625240 0.594063240 0.228855890 0.815132430 0.604267250 0.658345300 0.740836920 0.363335320 0.593337270 0.518408580 0.111518550 0.589500140 0.212903890 0.333301900 0.177618620 0.541596350 0.083149420 0.176552600 0.216055290 0.360652060 0.588566960 0.045969630 0.111837160 0.595988420 0.742679910 0.333109800 0.176426470 0.041101390 0.083341610 0.177860450 0.715009180 0.842435380 0.595780810 0.517001400 0.613723790 0.588697130 0.210179430 0.833301500 0.177780150 0.541819350 0.583348080 0.176368330 0.215882250 0.862107730 0.589068160 0.044308030 0.591139120 0.594168330 0.742612980 0.833370340 0.176482160 0.041093190 0.583258080 0.177889720 0.715050150 0.011779860 0.593082670 0.152594390 0.932574920 0.174525980 0.602026910 0.182154070 0.173083830 0.155879900 0.261164150 0.593133300 0.106108890 0.016833330 0.622099840 0.738756970 0.932236870 0.173148290 0.101457930 0.182658060 0.174532130 0.654891100 0.939764510 0.620831580 0.518839060 0.512469470 0.592804100 0.151159510 0.432471420 0.174356540 0.601857760 0.682244440 0.172969370 0.155572480 0.762083970 0.593061700 0.104651960 0.432147390 0.172995480 0.101276480 0.682585960 0.174618850 0.654906440 0.458230090 0.725780590 0.640295160 0.471222770 0.684558290 0.633113690 0.807841140 0.672150310 0.721157520 0.391221290 0.680061970 0.386932120 0.561790100 0.681042930 0.874888050 0.142294600 0.670580860 0.537932500 0.420679480 0.793266740 0.668367890 0.578914460 0.795775270 0.565895100 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 74 74 75 75 76 76 77 77 78 78 79 79 80 80 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 1 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000 Length of vectors 0.065247746 0.039484802 0.046137123 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 4 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.065248 0.000000 0.000000 1.000000 0.000000 0.000000 0.046137 1.000000 0.065248 0.000000 0.046137 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 204 number of dos NEDOS = 301 number of ions NIONS = 80 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 272160 max r-space proj IRMAX = 2477 max aug-charges IRDMAX= 4525 dimension x,y,z NGX = 40 NGY = 126 NGZ = 54 dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108 support grid NGXF= 80 NGYF= 252 NGZF= 108 ions per type = 42 16 15 1 6 NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 41.30 17.67*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 627.1 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 -0.00050 ROPT = -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 28.09 16.00 1.00 14.00 19.00 Ionic Valenz ZVAL = 4.00 6.00 1.00 5.00 7.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.73 0.32 0.75 0.72 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 326.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.12E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 26.29 177.42 Fermi-wavevector in a.u.,A,eV,Ry = 0.879392 1.661811 10.521806 0.773331 Thomas-Fermi vector in A = 1.999610 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 41 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2103.27 direct lattice vectors reciprocal lattice vectors 7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000 0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246 length of vectors 7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.06524775 0.00000000 0.00000000 0.250 0.00000000 0.00000000 0.04613712 0.250 0.06524775 0.00000000 0.04613712 0.250 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.50000000 0.00000000 0.00000000 0.250 0.00000000 0.00000000 0.50000000 0.250 0.50000000 0.00000000 0.50000000 0.250 position of ions in fractional coordinates (direct lattice) 0.84781371 0.30665584 0.06341672 0.84807479 0.38501901 0.44473292 0.09764685 0.30668809 0.19322783 0.09800166 0.38291113 0.31807664 0.85368122 0.54067957 0.43476736 0.10329878 0.53709396 0.30853391 0.84915036 0.45790106 0.06514058 0.84415620 0.22883697 0.44199230 0.09905414 0.45810839 0.19308387 0.09422136 0.22819943 0.31424645 0.34760702 0.65758500 0.52087816 0.84764544 0.30731426 0.56420375 0.84906213 0.38302696 0.93898132 0.09772943 0.30738038 0.69313730 0.09890321 0.38527770 0.81196064 0.84935033 0.53662141 0.94919016 0.09778630 0.54039898 0.82291783 0.84970713 0.46384938 0.56289932 0.84412485 0.22808921 0.94279209 0.09868126 0.46390738 0.69301629 0.09411886 0.22886318 0.81500689 0.34757385 0.30661289 0.06344133 0.34840520 0.38477036 0.44438806 0.59767528 0.30654725 0.19299767 0.59847436 0.38276413 0.31770587 0.35537680 0.53903910 0.43326921 0.60536260 0.53687464 0.30714782 0.34868666 0.45781922 0.06556234 0.34433999 0.22874030 0.44195130 0.59947118 0.45790107 0.19254329 0.59427278 0.22804987 0.31398374 0.34779056 0.30718343 0.56424887 0.34843297 0.38300063 0.93918536 0.59776371 0.30737919 0.69326734 0.59875950 0.38517496 0.81257746 0.34748368 0.53649649 0.95002643 0.59695359 0.53909389 0.82432700 0.34920632 0.46320954 0.56373949 0.34396828 0.22804981 0.94285902 0.59960764 0.46357278 0.69262524 0.59406324 0.22885589 0.81513243 0.60426725 0.65834530 0.74083692 0.36333532 0.59333727 0.51840858 0.11151855 0.58950014 0.21290389 0.33330190 0.17761862 0.54159635 0.08314942 0.17655260 0.21605529 0.36065206 0.58856696 0.04596963 0.11183716 0.59598842 0.74267991 0.33310980 0.17642647 0.04110139 0.08334161 0.17786045 0.71500918 0.84243538 0.59578081 0.51700140 0.61372379 0.58869713 0.21017943 0.83330150 0.17778015 0.54181935 0.58334808 0.17636833 0.21588225 0.86210773 0.58906816 0.04430803 0.59113912 0.59416833 0.74261298 0.83337034 0.17648216 0.04109319 0.58325808 0.17788972 0.71505015 0.01177986 0.59308267 0.15259439 0.93257492 0.17452598 0.60202691 0.18215407 0.17308383 0.15587990 0.26116415 0.59313330 0.10610889 0.01683333 0.62209984 0.73875697 0.93223687 0.17314829 0.10145793 0.18265806 0.17453213 0.65489110 0.93976451 0.62083158 0.51883906 0.51246947 0.59280410 0.15115951 0.43247142 0.17435654 0.60185776 0.68224444 0.17296937 0.15557248 0.76208397 0.59306170 0.10465196 0.43214739 0.17299548 0.10127648 0.68258596 0.17461885 0.65490644 0.45823009 0.72578059 0.64029516 0.47122277 0.68455829 0.63311369 0.80784114 0.67215031 0.72115752 0.39122129 0.68006197 0.38693212 0.56179010 0.68104293 0.87488805 0.14229460 0.67058086 0.53793250 0.42067948 0.79326674 0.66836789 0.57891446 0.79577527 0.56589510 position of ions in cartesian coordinates (Angst): 6.49688124 7.76642714 0.68726348 6.49888192 9.75106845 4.81968628 0.74827758 7.76724390 2.09406023 0.75099652 9.69768386 3.44707925 6.54184456 13.69335893 4.71168692 0.79158888 13.60254905 3.34366220 6.50712412 11.59689383 0.70594540 6.46885338 5.79557087 4.78998547 0.75906178 11.60214471 2.09250010 0.72202770 5.77942440 3.40557048 2.66374735 16.65412923 5.64489205 6.49559177 7.78310241 6.11442273 6.50644801 9.70061739 10.17598470 0.74891040 7.78477698 7.51170914 0.75790519 9.75762009 8.79942857 6.50865651 13.59058115 10.28662055 0.74934620 13.68625265 8.91817448 6.51139071 11.74754217 6.10028628 6.46861314 5.77663295 10.21728301 0.75620436 11.74901109 7.51039772 0.72124224 5.79623467 8.83244157 2.66349317 7.76533937 0.68753019 2.66986389 9.74477109 4.81594895 4.58004544 7.76367696 2.09156593 4.58616887 9.69396091 3.44306112 2.72328796 13.65181205 4.69545108 4.63895414 13.59699451 3.32864078 2.67202074 11.59482113 0.71051612 2.63871178 5.79312259 4.78954115 4.59380760 11.59689408 2.08664169 4.55397174 5.77563662 3.40272343 2.66515384 7.77978898 6.11491171 2.67007669 9.69995056 10.17819593 4.58072309 7.78474684 7.51311841 4.58835392 9.75501807 8.80611320 2.66280219 13.58741741 10.29568343 4.57451506 13.65319968 8.93344602 2.67600295 11.73133745 6.10939143 2.63586333 5.77563510 10.21800834 4.59485331 11.74053694 7.50615981 4.55236601 5.79605004 8.83380208 4.63056036 16.67338474 8.02864232 2.78427489 15.02697837 5.61812857 0.85457780 14.92979845 2.30729481 2.55412579 4.49840469 5.86942046 0.63718232 4.47140646 2.34144735 2.76371280 14.90616454 0.49818483 0.85701934 15.09412192 8.04861528 2.55265371 4.46821206 0.44542645 0.63865509 4.50452933 7.74874039 6.45566656 15.08886395 5.60287859 4.70302678 14.90946125 2.27776913 6.38567272 4.50249563 5.87183717 4.47025467 4.46673960 2.33957207 6.60641775 14.91885803 0.48017764 4.52995819 15.04802596 8.04788994 6.38620025 4.46962248 0.44533758 4.46956499 4.50527063 7.74918439 0.09027025 15.02053032 1.65370508 7.14641487 4.42007987 6.52432215 1.39586485 4.38355570 1.68931101 2.00132700 15.02181258 1.14992963 0.12899549 15.75542497 8.00610136 7.14382436 4.38518822 1.09952597 1.39972698 4.42023563 7.09722512 7.20150942 15.72330476 5.62279379 3.92710480 15.01347520 1.63815491 3.31407174 4.41578860 6.52248903 5.22810737 4.38065686 1.68597941 5.83992567 15.01999923 1.13414050 3.31158866 4.38131813 1.09755955 5.23072447 4.42243192 7.09739137 3.51146300 18.38126438 6.93904513 3.61102721 17.33726016 6.86121767 6.19056744 17.02301318 7.81537155 2.99796787 17.22338546 4.19328399 4.30505372 17.24822945 9.48138927 1.09041775 16.98326498 5.82971436 3.22370892 20.09043211 7.24327660 4.43627940 20.15396364 6.13275233 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176 k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184 maximum and minimum number of plane-waves per node : 38281 38132 maximum number of plane-waves: 38281 maximum index in each direction: IXMAX= 12 IYMAX= 41 IZMAX= 17 IXMIN= -12 IYMIN= -41 IZMIN= -18 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 50 to avoid them WARNING: aliasing errors must be expected set NGY to 168 to avoid them WARNING: aliasing errors must be expected set NGZ to 72 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 810234. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9219. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 25 NGY = 83 NGZ = 35 (NGX = 80 NGY =252 NGZ =108) gives a total of 72625 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 326.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2360 Maximum index for augmentation-charges 4212 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) : 0.2087774E+04 (-0.1160584E+05) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21703.76911639 -Hartree energ DENC = -35888.39146436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.63117877 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00275519 eigenvalues EBANDS = -537.32537403 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2087.77356485 eV energy without entropy = 2087.77080966 energy(sigma->0) = 2087.77264645 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2228993E+04 (-0.2141464E+04) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21703.76911639 -Hartree energ DENC = -35888.39146436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.63117877 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00659785 eigenvalues EBANDS = -2766.32236732 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.21958578 eV energy without entropy = -141.22618363 energy(sigma->0) = -141.22178507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.3206322E+03 (-0.3167155E+03) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21703.76911639 -Hartree energ DENC = -35888.39146436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.63117877 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00243813 eigenvalues EBANDS = -3086.94553436 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -461.85178881 eV energy without entropy = -461.84935068 energy(sigma->0) = -461.85097610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1377916E+02 (-0.1361508E+02) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21703.76911639 -Hartree energ DENC = -35888.39146436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.63117877 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02811867 eigenvalues EBANDS = -3100.69901016 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.63094515 eV energy without entropy = -475.60282647 energy(sigma->0) = -475.62157225 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2108 total energy-change (2. order) :-0.4602673E+00 (-0.4599606E+00) number of electron 325.9999828 magnetization augmentation part 12.3484435 magnetization Broyden mixing: rms(total) = 0.43376E+01 rms(broyden)= 0.43345E+01 rms(prec ) = 0.45433E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21703.76911639 -Hartree energ DENC = -35888.39146436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.63117877 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02873439 eigenvalues EBANDS = -3101.15866173 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.09121244 eV energy without entropy = -476.06247805 energy(sigma->0) = -476.08163431 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.1899051E+02 (-0.1960703E+02) number of electron 325.9999851 magnetization augmentation part 7.8746229 magnetization Broyden mixing: rms(total) = 0.41123E+01 rms(broyden)= 0.41104E+01 rms(prec ) = 0.45119E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5388 0.5388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21703.76911639 -Hartree energ DENC = -36272.27034233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.97004772 PAW double counting = 19957.37454354 -19288.99543612 entropy T*S EENTRO = 0.02103091 eigenvalues EBANDS = -2718.85154102 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -457.10070670 eV energy without entropy = -457.12173762 energy(sigma->0) = -457.10771701 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1768 total energy-change (2. order) : 0.4876910E+01 (-0.4224958E+01) number of electron 325.9999862 magnetization augmentation part 9.6024051 magnetization Broyden mixing: rms(total) = 0.22009E+01 rms(broyden)= 0.21983E+01 rms(prec ) = 0.23413E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7613 1.1602 0.3624 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21703.76911639 -Hartree energ DENC = -36315.33604806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.34849432 PAW double counting = 23572.19043609 -22901.76835322 entropy T*S EENTRO = -0.02364539 eigenvalues EBANDS = -2671.28567069 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -452.22379635 eV energy without entropy = -452.20015096 energy(sigma->0) = -452.21591455 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) : 0.6792027E+01 (-0.9876170E+00) number of electron 325.9999852 magnetization augmentation part 9.2757118 magnetization Broyden mixing: rms(total) = 0.10498E+01 rms(broyden)= 0.10456E+01 rms(prec ) = 0.10909E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9514 1.5468 0.9345 0.3730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21703.76911639 -Hartree energ DENC = -36358.56905075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.18123315 PAW double counting = 29059.00862901 -28389.53893950 entropy T*S EENTRO = -0.06415371 eigenvalues EBANDS = -2625.10047836 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.43176958 eV energy without entropy = -445.36761587 energy(sigma->0) = -445.41038501 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.3744778E+00 (-0.5623942E+00) number of electron 325.9999833 magnetization augmentation part 8.9733031 magnetization Broyden mixing: rms(total) = 0.89670E+00 rms(broyden)= 0.89129E+00 rms(prec ) = 0.92744E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8977 1.6135 0.3914 0.9200 0.6661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21703.76911639 -Hartree energ DENC = -36385.50896415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.05548606 PAW double counting = 32970.96019752 -32301.87836519 entropy T*S EENTRO = 0.00440362 eigenvalues EBANDS = -2601.34104018 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.05729174 eV energy without entropy = -445.06169536 energy(sigma->0) = -445.05875961 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) : 0.6637160E+00 (-0.1092351E+00) number of electron 325.9999845 magnetization augmentation part 9.0958522 magnetization Broyden mixing: rms(total) = 0.39256E+00 rms(broyden)= 0.39136E+00 rms(prec ) = 0.40305E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0907 2.1558 1.2821 1.0778 0.3879 0.5499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21703.76911639 -Hartree energ DENC = -36397.26404404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.96679162 PAW double counting = 33755.74681075 -33086.50256135 entropy T*S EENTRO = -0.02614876 eigenvalues EBANDS = -2589.96541449 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39357569 eV energy without entropy = -444.36742693 energy(sigma->0) = -444.38485944 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.3739260E+00 (-0.3195646E+00) number of electron 325.9999860 magnetization augmentation part 9.6694287 magnetization Broyden mixing: rms(total) = 0.11528E+01 rms(broyden)= 0.11443E+01 rms(prec ) = 0.12763E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9246 2.2117 1.0036 1.0036 0.5272 0.4569 0.3443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21703.76911639 -Hartree energ DENC = -36415.79788534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.61311530 PAW double counting = 34927.86279626 -34258.35658014 entropy T*S EENTRO = -0.01071659 eigenvalues EBANDS = -2573.72922173 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.76750165 eV energy without entropy = -444.75678506 energy(sigma->0) = -444.76392946 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) : 0.4617489E+00 (-0.5769867E+00) number of electron 325.9999840 magnetization augmentation part 9.0154130 magnetization Broyden mixing: rms(total) = 0.35396E+00 rms(broyden)= 0.33062E+00 rms(prec ) = 0.35689E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9743 2.3220 1.5685 0.8654 0.8654 0.5787 0.3975 0.2229 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21703.76911639 -Hartree energ DENC = -36412.19687642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.95779382 PAW double counting = 35096.38104547 -34427.01959314 entropy T*S EENTRO = -0.01173930 eigenvalues EBANDS = -2577.06737377 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.30575276 eV energy without entropy = -444.29401346 energy(sigma->0) = -444.30183966 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.8853203E-01 (-0.3273451E-01) number of electron 325.9999844 magnetization augmentation part 9.1312731 magnetization Broyden mixing: rms(total) = 0.44466E-01 rms(broyden)= 0.44321E-01 rms(prec ) = 0.49742E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0033 2.0949 2.0949 0.9219 0.9219 0.7968 0.5708 0.3984 0.2267 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21703.76911639 -Hartree energ DENC = -36414.53386122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.04184460 PAW double counting = 35065.82350417 -34396.31396105 entropy T*S EENTRO = -0.01885445 eigenvalues EBANDS = -2575.04394743 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39428478 eV energy without entropy = -444.37543033 energy(sigma->0) = -444.38799997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1253762E-02 (-0.1492276E-02) number of electron 325.9999844 magnetization augmentation part 9.1360310 magnetization Broyden mixing: rms(total) = 0.30018E-01 rms(broyden)= 0.29993E-01 rms(prec ) = 0.33303E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0559 2.4302 2.1435 0.9674 0.9674 0.9728 0.8259 0.5695 0.3989 0.2273 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21703.76911639 -Hartree energ DENC = -36414.41993925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.05312770 PAW double counting = 34984.65198058 -34315.09471366 entropy T*S EENTRO = -0.01927621 eigenvalues EBANDS = -2575.21770831 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39553855 eV energy without entropy = -444.37626234 energy(sigma->0) = -444.38911314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.5331441E-02 (-0.1109829E-02) number of electron 325.9999845 magnetization augmentation part 9.1597207 magnetization Broyden mixing: rms(total) = 0.40459E-01 rms(broyden)= 0.40213E-01 rms(prec ) = 0.45123E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0878 2.4918 2.4918 1.3524 0.8567 0.8567 0.8871 0.7513 0.5643 0.3991 0.2273 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21703.76911639 -Hartree energ DENC = -36415.80566630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.13435568 PAW double counting = 34936.96828091 -34267.37913094 entropy T*S EENTRO = -0.02013584 eigenvalues EBANDS = -2573.94956409 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40086999 eV energy without entropy = -444.38073414 energy(sigma->0) = -444.39415804 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.1642026E-02 (-0.1624797E-03) number of electron 325.9999844 magnetization augmentation part 9.1443811 magnetization Broyden mixing: rms(total) = 0.93389E-02 rms(broyden)= 0.89430E-02 rms(prec ) = 0.11478E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1231 2.8769 2.4658 1.5379 0.9187 0.9187 0.9267 0.3990 0.7614 0.7614 0.5604 0.2273 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21703.76911639 -Hartree energ DENC = -36416.49425282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.17729000 PAW double counting = 34896.96970552 -34227.38223745 entropy T*S EENTRO = -0.01888359 eigenvalues EBANDS = -2573.30512427 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40251201 eV energy without entropy = -444.38362842 energy(sigma->0) = -444.39621748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.2426941E-02 (-0.7500939E-04) number of electron 325.9999844 magnetization augmentation part 9.1376698 magnetization Broyden mixing: rms(total) = 0.11852E-01 rms(broyden)= 0.11708E-01 rms(prec ) = 0.13400E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1425 2.9409 2.5464 1.5564 1.0705 1.0705 0.9683 0.8248 0.8248 0.3991 0.5648 0.7168 0.2273 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21703.76911639 -Hartree energ DENC = -36416.98515164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.20734931 PAW double counting = 34885.34495942 -34215.75750230 entropy T*S EENTRO = -0.01929064 eigenvalues EBANDS = -2572.84629369 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40493895 eV energy without entropy = -444.38564831 energy(sigma->0) = -444.39850874 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1588437E-02 (-0.3394041E-04) number of electron 325.9999844 magnetization augmentation part 9.1373878 magnetization Broyden mixing: rms(total) = 0.13385E-01 rms(broyden)= 0.13369E-01 rms(prec ) = 0.14862E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2285 3.2414 2.3723 2.2438 1.2884 1.2884 0.9737 0.9737 0.8436 0.8436 0.3991 0.5640 0.7115 0.2273 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21703.76911639 -Hartree energ DENC = -36417.17566442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.20877998 PAW double counting = 34878.36314019 -34208.77553814 entropy T*S EENTRO = -0.01948093 eigenvalues EBANDS = -2572.65875465 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40652739 eV energy without entropy = -444.38704646 energy(sigma->0) = -444.40003375 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.2843207E-02 (-0.5326719E-04) number of electron 325.9999844 magnetization augmentation part 9.1415494 magnetization Broyden mixing: rms(total) = 0.32521E-02 rms(broyden)= 0.31552E-02 rms(prec ) = 0.38115E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2372 3.4157 2.4644 2.4644 1.1637 1.1637 1.0968 0.9597 0.9597 0.8632 0.8632 0.3991 0.7170 0.5639 0.2273 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21703.76911639 -Hartree energ DENC = -36417.84516579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.22368179 PAW double counting = 34881.54422398 -34211.96076627 entropy T*S EENTRO = -0.01902721 eigenvalues EBANDS = -2572.00330769 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40937060 eV energy without entropy = -444.39034338 energy(sigma->0) = -444.40302819 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.9195902E-03 (-0.1410661E-04) number of electron 325.9999844 magnetization augmentation part 9.1429471 magnetization Broyden mixing: rms(total) = 0.25858E-02 rms(broyden)= 0.25751E-02 rms(prec ) = 0.29694E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2237 3.4115 2.5090 2.5090 1.1434 1.1434 1.1557 1.1557 0.8978 0.8978 0.2273 0.3991 0.8190 0.8190 0.7038 0.5640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21703.76911639 -Hartree energ DENC = -36417.94338795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.22165948 PAW double counting = 34882.81741127 -34213.23395031 entropy T*S EENTRO = -0.01899953 eigenvalues EBANDS = -2571.90401374 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41029019 eV energy without entropy = -444.39129066 energy(sigma->0) = -444.40395701 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1752 total energy-change (2. order) :-0.3393945E-03 (-0.4877386E-05) number of electron 325.9999844 magnetization augmentation part 9.1439805 magnetization Broyden mixing: rms(total) = 0.21487E-02 rms(broyden)= 0.21329E-02 rms(prec ) = 0.25869E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3193 4.2022 2.5546 2.5546 1.5633 1.5633 1.0550 1.0550 1.0536 0.9690 0.9690 0.2273 0.3991 0.8334 0.8334 0.7121 0.5639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21703.76911639 -Hartree energ DENC = -36418.03825045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.22256560 PAW double counting = 34886.53932083 -34216.95643888 entropy T*S EENTRO = -0.01892714 eigenvalues EBANDS = -2571.80989014 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41062958 eV energy without entropy = -444.39170244 energy(sigma->0) = -444.40432054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1648 total energy-change (2. order) :-0.7354244E-03 (-0.9506753E-05) number of electron 325.9999844 magnetization augmentation part 9.1445406 magnetization Broyden mixing: rms(total) = 0.35020E-02 rms(broyden)= 0.34948E-02 rms(prec ) = 0.39142E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4025 5.3877 2.8218 2.2940 2.1275 1.4073 1.4073 1.0178 1.0178 0.2273 0.3991 0.9267 0.9267 0.9502 0.8282 0.8282 0.5639 0.7109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21703.76911639 -Hartree energ DENC = -36418.29382181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.22573864 PAW double counting = 34891.12838730 -34221.54611556 entropy T*S EENTRO = -0.01887789 eigenvalues EBANDS = -2571.55766628 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41136501 eV energy without entropy = -444.39248711 energy(sigma->0) = -444.40507237 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1616 total energy-change (2. order) :-0.2350927E-03 (-0.4391445E-05) number of electron 325.9999844 magnetization augmentation part 9.1448768 magnetization Broyden mixing: rms(total) = 0.47184E-02 rms(broyden)= 0.47161E-02 rms(prec ) = 0.52235E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4276 6.2371 2.9640 2.2636 2.1129 1.3983 1.3983 1.0106 1.0106 0.2273 0.3991 0.9617 0.9617 0.9749 0.8488 0.8488 0.5639 0.8139 0.7017 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21703.76911639 -Hartree energ DENC = -36418.33250539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.22171199 PAW double counting = 34890.42278945 -34220.83960668 entropy T*S EENTRO = -0.01885872 eigenvalues EBANDS = -2571.51612134 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41160010 eV energy without entropy = -444.39274138 energy(sigma->0) = -444.40531386 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1200 total energy-change (2. order) :-0.3598973E-04 (-0.1091228E-05) number of electron 325.9999844 magnetization augmentation part 9.1443901 magnetization Broyden mixing: rms(total) = 0.29719E-02 rms(broyden)= 0.29679E-02 rms(prec ) = 0.32786E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4245 6.2996 3.0558 2.2147 2.2147 1.4221 1.4221 1.0514 1.0514 0.2273 0.3991 1.0495 0.9861 0.9861 0.8725 0.8725 0.5639 0.7095 0.8337 0.8337 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21703.76911639 -Hartree energ DENC = -36418.29835437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.21991998 PAW double counting = 34888.97959816 -34219.39579284 entropy T*S EENTRO = -0.01890188 eigenvalues EBANDS = -2571.54909574 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41163609 eV energy without entropy = -444.39273421 energy(sigma->0) = -444.40533546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) :-0.5300883E-04 (-0.7007326E-06) number of electron 325.9999844 magnetization augmentation part 9.1438836 magnetization Broyden mixing: rms(total) = 0.14247E-02 rms(broyden)= 0.14136E-02 rms(prec ) = 0.15642E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4739 6.7094 3.0774 2.4101 2.1806 1.6113 1.6113 1.2284 1.2284 1.0108 1.0108 0.2273 0.3991 0.9550 0.9550 0.9732 0.9732 0.8216 0.8216 0.7088 0.5639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21703.76911639 -Hartree energ DENC = -36418.29402259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.21987550 PAW double counting = 34888.94055522 -34219.35656707 entropy T*S EENTRO = -0.01894878 eigenvalues EBANDS = -2571.55357197 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41168910 eV energy without entropy = -444.39274032 energy(sigma->0) = -444.40537284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1136 total energy-change (2. order) :-0.5292823E-04 (-0.4202953E-06) number of electron 325.9999844 magnetization augmentation part 9.1433446 magnetization Broyden mixing: rms(total) = 0.28145E-03 rms(broyden)= 0.23306E-03 rms(prec ) = 0.26533E-03 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4939 7.0226 3.1547 2.5820 2.2773 1.6329 1.6329 1.6110 1.0326 1.0326 0.2273 0.3991 1.0049 1.0049 0.9323 0.9323 1.0809 0.5639 0.8308 0.8308 0.8780 0.7081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21703.76911639 -Hartree energ DENC = -36418.30772058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.22091107 PAW double counting = 34889.08258524 -34219.49867514 entropy T*S EENTRO = -0.01899014 eigenvalues EBANDS = -2571.54084307 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41174203 eV energy without entropy = -444.39275189 energy(sigma->0) = -444.40541198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.2437857E-04 (-0.2264395E-06) number of electron 325.9999844 magnetization augmentation part 9.1430616 magnetization Broyden mixing: rms(total) = 0.47760E-03 rms(broyden)= 0.47035E-03 rms(prec ) = 0.51394E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4984 7.1337 2.9777 2.9777 2.3151 1.6207 1.6207 1.6829 1.1743 1.1743 1.0347 1.0347 0.2273 0.3991 0.9451 0.9451 1.0563 0.5639 0.7091 0.8732 0.8732 0.8134 0.8134 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21703.76911639 -Hartree energ DENC = -36418.31299093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.22120908 PAW double counting = 34888.92614365 -34219.34228831 entropy T*S EENTRO = -0.01900894 eigenvalues EBANDS = -2571.53582154 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41176640 eV energy without entropy = -444.39275746 energy(sigma->0) = -444.40543009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.8690236E-05 (-0.8203619E-07) number of electron 325.9999844 magnetization augmentation part 9.1430616 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21703.76911639 -Hartree energ DENC = -36418.31437034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.22114722 PAW double counting = 34888.84388979 -34219.25996015 entropy T*S EENTRO = -0.01899900 eigenvalues EBANDS = -2571.53447321 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41177509 eV energy without entropy = -444.39277609 energy(sigma->0) = -444.40544209 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -89.6005 2 -89.6505 3 -89.6021 4 -89.6163 5 -89.7405 6 -89.7630 7 -89.4790 8 -89.9457 9 -89.4868 10 -89.9377 11 -90.5460 12 -89.5768 13 -89.6171 14 -89.5774 15 -89.6529 16 -89.7336 17 -89.7333 18 -89.5883 19 -89.9361 20 -89.5885 21 -89.9445 22 -89.5991 23 -89.6578 24 -89.6001 25 -89.6127 26 -89.8873 27 -89.7164 28 -89.4574 29 -89.9473 30 -89.4615 31 -89.9386 32 -89.5796 33 -89.6155 34 -89.5809 35 -89.6621 36 -89.6940 37 -89.8748 38 -89.6184 39 -89.9358 40 -89.6195 41 -89.9456 42 -90.5278 43 -76.5438 44 -76.6086 45 -76.7380 46 -76.7435 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EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 144.55666 144.55666 144.55666 Ewald 27708.39596-33095.26772 27090.57535 47.46497 -45.20794 -153.31867 Hartree 32120.61236-26824.75163 31122.51406 42.26837 -46.38858 -97.63499 E(xc) -1327.72352 -1329.34906 -1327.21162 0.02171 0.04686 -0.19548 Local -64071.48956 55640.51383-62445.92825 -99.39094 92.32925 226.81819 n-local 898.37594 907.16647 908.20577 -1.31801 -0.00490 -0.14603 augment -27.47042 -17.27134 -25.00455 0.39584 0.18172 5.37622 Kinetic 4551.35961 4554.91402 4512.22764 10.31087 -1.22693 17.76380 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.3829663 -19.4887540 -20.0649527 -0.2471829 -0.2705254 -1.3369582 in kB -2.5769989 -14.8456986 -15.2846221 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-0.002949 0.79159 13.60255 3.34366 0.005759 -0.002390 0.029956 6.50712 11.59689 0.70595 0.003524 0.002880 -0.010101 6.46885 5.79557 4.78999 0.003095 0.002156 -0.004553 0.75906 11.60214 2.09250 0.002531 0.005795 0.001567 0.72203 5.77942 3.40557 0.000410 0.001683 0.003342 2.66375 16.65413 5.64489 -0.106925 -0.195001 0.040857 6.49559 7.78310 6.11442 0.002013 -0.002956 -0.000045 6.50645 9.70062 10.17598 0.000621 -0.003512 -0.001502 0.74891 7.78478 7.51171 0.001468 -0.004452 -0.001594 0.75791 9.75762 8.79943 -0.000023 -0.005477 0.006008 6.50866 13.59058 10.28662 -0.003268 0.003332 -0.031508 0.74935 13.68625 8.91817 0.026428 0.042418 -0.048400 6.51139 11.74754 6.10029 0.000600 0.006069 -0.002369 6.46861 5.77663 10.21728 0.001699 0.002536 -0.005820 0.75620 11.74901 7.51040 -0.003608 0.024880 0.026911 0.72124 5.79623 8.83244 0.002903 0.000479 0.001742 2.66349 7.76534 0.68753 0.000005 -0.001688 -0.002182 2.66986 9.74477 4.81595 -0.000479 0.008414 0.000060 4.58005 7.76368 2.09157 0.002002 -0.001531 0.000668 4.58617 9.69396 3.44306 -0.000570 -0.004503 0.004652 2.72329 13.65181 4.69545 0.016976 0.063280 0.030807 4.63895 13.59699 3.32864 -0.013148 -0.001674 0.022047 2.67202 11.59482 0.71052 0.000958 0.003689 -0.003816 2.63871 5.79312 4.78954 0.001927 0.002917 -0.004235 4.59381 11.59689 2.08664 0.003299 -0.004644 -0.008510 4.55397 5.77564 3.40272 0.001642 0.004727 0.003907 2.66515 7.77979 6.11491 0.002136 -0.001367 -0.001559 2.67008 9.69995 10.17820 -0.001958 -0.001112 0.002611 4.58072 7.78475 7.51312 0.001936 -0.000792 0.002817 4.58835 9.75502 8.80611 -0.000119 0.004070 0.001129 2.66280 13.58742 10.29568 -0.013800 -0.007543 -0.015666 4.57452 13.65320 8.93345 -0.017166 -0.010972 -0.003975 2.67600 11.73134 6.10939 -0.005406 0.030235 -0.005030 2.63586 5.77564 10.21801 0.003158 0.002485 -0.004389 4.59485 11.74054 7.50616 0.001483 0.014256 0.017582 4.55237 5.79605 8.83380 -0.000026 0.001083 0.002741 4.63056 16.67338 8.02864 -0.024215 -0.130626 0.008956 2.78427 15.02698 5.61813 0.017669 0.028570 -0.059621 0.85458 14.92980 2.30729 -0.000592 0.010978 -0.004961 2.55413 4.49840 5.86942 0.002505 -0.000099 0.002542 0.63718 4.47141 2.34145 0.001550 -0.001199 -0.003014 2.76371 14.90616 0.49818 0.004929 0.011082 0.018355 0.85702 15.09412 8.04862 -0.192230 0.182035 -0.026869 2.55265 4.46821 0.44543 0.001240 -0.001527 0.002019 0.63866 4.50453 7.74874 0.001712 -0.002579 -0.003616 6.45567 15.08886 5.60288 0.013304 0.015666 0.006003 4.70303 14.90946 2.27777 -0.002614 0.010792 0.002543 6.38567 4.50250 5.87184 0.001611 -0.001084 0.001351 4.47025 4.46674 2.33957 0.001149 0.001555 -0.000738 6.60642 14.91886 0.48018 -0.011895 0.019711 0.024851 4.52996 15.04803 8.04789 0.018658 -0.000889 0.019030 6.38620 4.46962 0.44534 0.001005 0.000184 0.001418 4.46956 4.50527 7.74918 0.002127 -0.002386 -0.002537 0.09027 15.02053 1.65371 -0.003882 -0.001273 0.000154 7.14641 4.42008 6.52432 0.001306 -0.002302 -0.001921 1.39586 4.38356 1.68931 0.001554 -0.001056 -0.001041 2.00133 15.02181 1.14993 0.006419 -0.000983 -0.006582 0.12900 15.75542 8.00610 0.161332 -0.246038 0.074908 7.14382 4.38519 1.09953 0.001688 -0.001143 -0.002518 1.39973 4.42024 7.09723 0.001256 -0.002288 0.000265 7.20151 15.72330 5.62279 -0.010472 -0.007996 -0.023604 3.92710 15.01348 1.63815 -0.000638 -0.000437 0.009749 3.31407 4.41579 6.52249 0.003107 -0.000665 -0.001539 5.22811 4.38066 1.68598 0.001093 0.000278 0.002816 5.83993 15.02000 1.13414 0.003610 0.011304 -0.002518 3.31159 4.38132 1.09756 0.000851 -0.000743 -0.000346 5.23072 4.42243 7.09739 0.002138 -0.003043 0.000662 3.51146 18.38126 6.93905 0.030974 -0.260678 -0.015036 3.61103 17.33726 6.86122 -0.087327 0.256510 0.012776 6.19057 17.02301 7.81537 0.074606 0.015775 0.010231 2.99797 17.22339 4.19328 0.039719 0.032329 -0.033941 4.30505 17.24823 9.48139 0.005940 0.024699 0.026437 1.09042 16.98326 5.82971 -0.007853 0.024099 -0.044106 3.22371 20.09043 7.24328 0.120665 -0.004900 -0.121314 4.43628 20.15396 6.13275 -0.085925 0.064437 0.087951 ----------------------------------------------------------------------------------- total drift: -0.029660 -0.049515 -0.020183 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.4117750949 eV energy without entropy= -444.3927760940 energy(sigma->0) = -444.40544209 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.926 0.057 1.707 2 0.724 0.924 0.061 1.709 3 0.724 0.926 0.057 1.707 4 0.723 0.932 0.062 1.717 5 0.705 0.925 0.163 1.793 6 0.709 0.928 0.151 1.788 7 0.725 0.940 0.059 1.724 8 0.706 0.915 0.148 1.770 9 0.725 0.939 0.059 1.724 10 0.706 0.917 0.148 1.772 11 0.628 0.953 0.483 2.064 12 0.725 0.926 0.057 1.708 13 0.723 0.931 0.062 1.716 14 0.725 0.926 0.057 1.708 15 0.723 0.924 0.061 1.708 16 0.709 0.930 0.152 1.791 17 0.705 0.923 0.163 1.791 18 0.725 0.919 0.056 1.700 19 0.706 0.917 0.148 1.772 20 0.726 0.918 0.055 1.699 21 0.706 0.916 0.148 1.770 22 0.724 0.926 0.057 1.707 23 0.723 0.925 0.061 1.709 24 0.724 0.926 0.057 1.707 25 0.723 0.932 0.062 1.717 26 0.704 0.916 0.164 1.783 27 0.709 0.929 0.152 1.790 28 0.725 0.941 0.059 1.726 29 0.706 0.915 0.148 1.770 30 0.725 0.941 0.059 1.726 31 0.706 0.917 0.148 1.771 32 0.725 0.926 0.057 1.708 33 0.723 0.931 0.062 1.716 34 0.725 0.926 0.057 1.708 35 0.723 0.924 0.060 1.708 36 0.710 0.929 0.152 1.791 37 0.704 0.917 0.166 1.787 38 0.724 0.921 0.056 1.701 39 0.706 0.918 0.148 1.772 40 0.724 0.920 0.056 1.700 41 0.706 0.916 0.148 1.770 42 0.628 0.956 0.487 2.071 43 1.236 2.972 0.005 4.213 44 1.247 2.934 0.009 4.191 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.936 0.009 4.192 48 1.244 2.939 0.010 4.192 49 1.247 2.931 0.009 4.188 50 1.247 2.932 0.009 4.188 51 1.245 2.940 0.010 4.195 52 1.247 2.936 0.009 4.192 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.248 2.933 0.009 4.190 56 1.235 2.976 0.005 4.216 57 1.247 2.931 0.009 4.188 58 1.247 2.932 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.137 0.006 0.000 0.143 63 0.145 0.006 0.000 0.151 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.147 0.006 0.000 0.153 67 0.137 0.006 0.000 0.143 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 0.006 0.000 0.142 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.142 0.004 0.000 0.146 74 0.959 2.261 0.008 3.228 75 1.472 3.755 0.005 5.232 76 1.474 3.750 0.006 5.230 77 1.474 3.751 0.006 5.230 78 1.472 3.754 0.005 5.231 79 1.503 3.556 0.004 5.062 80 1.505 3.544 0.003 5.052 -------------------------------------------------- tot 61.81 110.38 5.00 177.20 total amount of memory used by VASP MPI-rank0 810234. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9219. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 781.685 User time (sec): 779.949 System time (sec): 1.736 Elapsed time (sec): 781.981 Maximum memory used (kb): 1583664. Average memory used (kb): N/A Minor page faults: 164267 Major page faults: 0 Voluntary context switches: 8918